N-[1-(2,5-difluorophenyl)cyclopropyl]-2-[4-(propan-2-yl)morpholin-2-yl]acetamide

• ChemBase编号: 409852
• 分子式: C18H24F2N2O2
• 平均质量: 338.3921664
• 单一同位素质量: 338.18058446
• SMILES: C1(c2c(ccc(c2)F)F)(NC(=O)CC2CN(C(C)C)CCO2)CC1
• Canonical SMILES: O=C(NC1(CC1)c1cc(F)ccc1F)CC1OCCN(C1)C(C)C
• InChI: InChI=1S/C18H24F2N2O2/c1-12(2)22-7-8-24-14(11-22)10-17(23)21-18(5-6-18)15-9-13(19)3-4-16(15)20/h3-4,9,12,14H,5-8,10-11H2,1-2H3,(H,21,23)
• InChIKey: HUZRDAWIJWWQJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,5-difluorophenyl)cyclopropyl]-2-[4-(propan-2-yl)morpholin-2-yl]acetamide
• IUPAC传统名: N-[1-(2,5-difluorophenyl)cyclopropyl]-2-(4-isopropylmorpholin-2-yl)acetamide
• 别名: N-[1-(2,5-difluorophenyl)cyclopropyl]-2-(4-isopropylmorpholin-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.503829
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.26255992
• LogD (pH = 7.4): 1.932036
• Log P: 2.3357587
• 摩尔折射率: 87.5493 cm^3
• 极化性: 33.772404 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.76
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5